5 Result(s)
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Protocol
Machine Learning Models for Predicting Liver Toxicity
Liver toxicity is a major adverse drug reaction that accounts for drug failure in clinical trials and withdrawal from the market. Therefore, predicting potential liver toxicity at an early stage in drug discov...
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Chapter
Applications of Molecular Dynamics Simulations in Computational Toxicology
is a discipline seeking to computationally and predict toxicity of chemicals including drugs, food additives, and other . of chemicals using current or is at best time-consuming and expensive. ...
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Article
Theoretical approaches to identify the potent scaffold for human sirtuin1 activator: Bayesian modeling and density functional theory
Bayesian and pharmacophore modeling approaches were utilized to identify the fragments and critical chemical features of small molecules that enhance sirtuin1 (SIRT1) activity. Initially, 48 Bayesian models (B...
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Article
Combined chemical feature-based assessment and Bayesian model studies to identify potential inhibitors for Factor Xa
In our study, we have described chemical feature-based 3D QSAR pharmacophore models with help of known inhibitors of Factor Xa (FXa). The best model, Hypo1, has validated by various techniques to prove its rob...
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Article
Pharmacophore-based virtual screening and density functional theory approach to identifying novel butyrylcholinesterase inhibitors
To identify the critical chemical features, with reliable geometric constraints, that contributes to the inhibition of butyrylcholinesterase (BChE) function.
